3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide

C40H82N4O2 — CID 46241594

IUPAC3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCN(CC)CCN(CC)CCC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C40H82N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-33-41-39(45)31-35-43(7-3)37-38-44(8-4)36-32-40(46)42-34-30-28-26-24-22-20-18-16-14-12-10-6-2/h5-38H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyCQFKHFOFPAIGID-UHFFFAOYSA-N
MW651.12 g/mol
LogP10.05
Rot. Bonds37

About 3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide

3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide (PubChem CID 46241594) has the molecular formula C40H82N4O2 and a molecular weight of 651.12 g/mol. Its IUPAC name is 3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide.

Molecular Properties

Compound Name3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide
PubChem CID46241594
Molecular FormulaC40H82N4O2
Molecular Weight651.12 g/mol
Exact Mass650.64
IUPAC Name3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCN(CC)CCN(CC)CCC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C40H82N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-33-41-39(45)31-35-43(7-3)37-38-44(8-4)36-32-40(46)42-34-30-28-26-24-22-20-18-16-14-12-10-6-2/h5-38H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyCQFKHFOFPAIGID-UHFFFAOYSA-N
XLogP10.05
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.12
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethylenebis(stearamide)
CID 8044
N,N'-Ethylenebispalmitamide
CID 79654
Diethylenetriamine distearamide
CID 82465
N,N'-bis[2-(octadecanoylamino)ethyl]decanediamide
CID 21118409
N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-[3-(octanoylamino)propyl]amino]propyl]octanamide
CID 16109595
N,N'-((methylimino)bis(trimethylene))bis(stearamide)
CID 83524
N-[3-[3-[4-[3-[3-(decanoylamino)propylamino]propylamino]butylamino]propylamino]propyl]decanamide
CID 11240195
N-[3-[3-[4-[3-[3-(nonanoylamino)propylamino]propylamino]butylamino]propylamino]propyl]nonanamide
CID 11274729
[2-(Decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
CID 134141519
[2-(Decylamino)-2-oxoethyl]-bis[3-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]propyl]-methylazanium tribromide
CID 137632700
3-[Bis[3-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]propyl]amino]propyl-[2-(decylamino)-2-oxoethyl]-dimethylazanium tribromide
CID 137637250
2,3-diamino-N-dodecylpropanamide
CID 10492360

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide?
The IUPAC name of 3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide (CID 46241594) is 3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide.
What is the SMILES notation for 3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide?
The canonical SMILES for 3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide is CCCCCCCCCCCCCCNC(=O)CCN(CC)CCN(CC)CCC(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of 3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide?
The InChIKey is CQFKHFOFPAIGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-33-41-39(45)31-35-43(7-3)37-38-44(8-4)36-32-40(46)42-34-30-28-26-24-22-20-18-16-14-12-10-6-2/h5-38H2,1-4H3,(H,41,45)(H,42,46).
What are the key properties of 3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide?
3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide has a molecular weight of 651.12 g/mol, XLogP of 10.05, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide is sourced from PubChem (CID 46241594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).